3-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase编号: 790822
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Nc2cc(OCC(=C)C)ccc2)CCC1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)NC(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H27N3O4S/c1-14(2)13-25-17-8-4-7-16(10-17)20-18(22)19-11-15-6-5-9-21(12-15)26(3,23)24/h4,7-8,10,15H,1,5-6,9,11-13H2,2-3H3,(H2,19,20,22)
• InChIKey: NLFDZTMOLDEPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• 别名: N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N'-{[1-(methylsulfonyl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.1566105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1689233
• LogD (pH = 7.4): 1.1689225
• Log P: 1.1689233
• 摩尔折射率: 102.4448 cm^3
• 极化性: 39.805866 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.56
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6